SDM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | sing | 1.53Å | 1.50Å | |
| C5 | O | sing | 1.43Å | 1.45Å | |
| O | C4 | sing | 1.36Å | 1.38Å | |
| N1 | C | sing | 1.38Å | 1.27Å | |
| C2 | C3 | sing | 1.40Å | 1.45Å | Aromatic |
| C2 | C1 | doub | 1.33Å | 1.37Å | Aromatic |
| C4 | C3 | doub | 1.42Å | 1.41Å | Aromatic |
| C4 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C | C1 | sing | 1.47Å | 1.46Å | |
| C | N | doub | 1.31Å | 1.34Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | S | sing | 1.75Å | 1.74Å | Aromatic |
| C10 | S | sing | 1.76Å | 1.74Å | Aromatic |
| C10 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.37Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | O | 111.5° | 109.4° |
| C6 | C5 | H3 | 109.0° | 109.4° |
| C6 | C5 | H4 | 109.0° | 109.5° |
| C5 | C6 | H5 | 109.5° | 109.5° |
| C5 | C6 | H6 | 109.5° | 109.5° |
| C5 | C6 | H7 | 109.4° | 109.5° |
| C5 | O | C4 | 122.9° | 116.9° |
| O | C5 | H3 | 109.0° | 109.5° |
| O | C5 | H4 | 109.0° | 109.5° |
| O | C4 | C3 | 114.9° | 119.8° |
| O | C4 | C7 | 123.7° | 119.9° |
| N1 | C | C1 | 128.0° | 120.0° |
| N1 | C | N | 118.2° | 120.0° |
| C | N1 | H12 | 120.0° | 120.0° |
| C | N1 | H11 | 120.0° | 120.0° |
| C3 | C2 | C1 | 113.9° | 115.6° |
| C2 | C3 | C4 | 132.6° | 128.8° |
| C2 | C3 | C10 | 110.7° | 112.6° |
| C3 | C2 | H2 | 123.1° | 122.2° |
| C2 | C1 | C | 129.5° | 124.7° |
| C2 | C1 | S | 111.8° | 110.7° |
| C1 | C2 | H2 | 123.1° | 122.2° |
| C3 | C4 | C7 | 121.2° | 120.3° |
| C4 | C3 | C10 | 116.7° | 118.5° |
| C4 | C7 | C8 | 120.3° | 120.4° |
| C4 | C7 | H8 | 119.8° | 119.8° |
| C3 | C10 | S | 112.0° | 109.5° |
| C3 | C10 | C9 | 122.2° | 120.0° |
| C1 | C | N | 113.8° | 120.0° |
| C | C1 | S | 118.6° | 124.7° |
| C | N | H | 112.0° | 120.1° |
| C7 | C8 | C9 | 120.5° | 120.3° |
| C8 | C7 | H8 | 119.9° | 119.8° |
| C7 | C8 | H9 | 119.7° | 119.9° |
| C1 | S | C10 | 91.7° | 91.7° |
| S | C10 | C9 | 125.9° | 130.5° |
| C10 | C9 | C8 | 119.1° | 120.4° |
| C10 | C9 | H10 | 120.5° | 119.8° |
| C8 | C9 | H10 | 120.5° | 119.8° |
| C9 | C8 | H9 | 119.8° | 119.9° |
| H3 | C5 | H4 | 109.4° | 109.5° |
| H5 | C6 | H6 | 109.4° | 109.4° |
| H5 | C6 | H7 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.4° |
| H12 | N1 | H11 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | O | H3 | 120.3° | 119.9° |
| C6 | C5 | O | H4 | 120.3° | 120.0° |
| C6 | C5 | O | C4 | 0.1° | 180.0° |
| C6 | C5 | H3 | H4 | 119.1° | 120.0° |
| C5 | C6 | H5 | H6 | 120.0° | 120.0° |
| C5 | C6 | H5 | H7 | 120.0° | 120.1° |
| C5 | C6 | H6 | H7 | 120.0° | 120.0° |
| C5 | O | C4 | C3 | 124.1° | 180.0° |
| C5 | O | C4 | C7 | 61.5° | 0.1° |
| O | C5 | H3 | H4 | 119.1° | 120.0° |
| O | C5 | C6 | H5 | 180.0° | 180.0° |
| O | C5 | C6 | H6 | 60.0° | 60.0° |
| O | C5 | C6 | H7 | 60.0° | 59.9° |
| O | C4 | C3 | C2 | 3.6° | 0.1° |
| O | C4 | C3 | C7 | 174.6° | 180.0° |
| O | C4 | C3 | C10 | 174.5° | 180.0° |
| O | C4 | C7 | C8 | 173.8° | 180.0° |
| C4 | O | C5 | H3 | 120.2° | 60.0° |
| C4 | O | C5 | H4 | 120.4° | 60.0° |
| O | C4 | C7 | H8 | 6.2° | 0.1° |
| N1 | C | C1 | C2 | 8.4° | 179.7° |
| N1 | C | C1 | N | 178.5° | 180.0° |
| N1 | C | C1 | S | 170.3° | 0.0° |
| N1 | C | N | H | 178.7° | 180.0° |
| C | N1 | H12 | H11 | 180.0° | 179.9° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C10 | 178.1° | 179.9° |
| C2 | C3 | C4 | C7 | 178.1° | 179.9° |
| C3 | C2 | C1 | C | 178.0° | 179.8° |
| C3 | C2 | C1 | S | 0.8° | 0.0° |
| C2 | C3 | C10 | S | 0.2° | 0.0° |
| C2 | C3 | C10 | C9 | 178.4° | 180.0° |
| C1 | C2 | C3 | C4 | 177.8° | 179.9° |
| C1 | C2 | C3 | C10 | 0.4° | 0.0° |
| C2 | C1 | C | S | 178.7° | 179.7° |
| C2 | C1 | C | N | 170.2° | 0.2° |
| C2 | C1 | S | C10 | 0.7° | 0.0° |
| C3 | C4 | C7 | C8 | 0.2° | 0.0° |
| C4 | C3 | C10 | S | 178.7° | 179.9° |
| C4 | C3 | C10 | C9 | 0.1° | 0.0° |
| C4 | C3 | C2 | H2 | 2.2° | 0.0° |
| C3 | C4 | C7 | H8 | 179.8° | 179.9° |
| C7 | C4 | C3 | C10 | 0.0° | 0.0° |
| C4 | C7 | C8 | H8 | 180.0° | 180.0° |
| C4 | C7 | C8 | C9 | 0.2° | 0.0° |
| C4 | C7 | C8 | H9 | 179.8° | 180.0° |
| C3 | C10 | S | C1 | 0.5° | 0.0° |
| C3 | C10 | S | C9 | 178.5° | 180.0° |
| C3 | C10 | C9 | C8 | 0.1° | 0.0° |
| C10 | C3 | C2 | H2 | 179.6° | 179.9° |
| C3 | C10 | C9 | H10 | 179.9° | 180.0° |
| C | C1 | S | C10 | 178.2° | 179.8° |
| C | C1 | C2 | H2 | 2.0° | 0.2° |
| C1 | C | N | H | 0.0° | 0.0° |
| C1 | C | N1 | H12 | 178.5° | 0.1° |
| C1 | C | N1 | H11 | 1.5° | 180.0° |
| N | C | C1 | S | 11.1° | 180.0° |
| N | C | N1 | H12 | 0.0° | 179.9° |
| N | C | N1 | H11 | 180.0° | 0.1° |
| C7 | C8 | C9 | C10 | 0.1° | 0.1° |
| C7 | C8 | C9 | H9 | 180.0° | 179.9° |
| C7 | C8 | C9 | H10 | 179.9° | 180.0° |
| C1 | S | C10 | C9 | 178.0° | 180.0° |
| S | C1 | C2 | H2 | 179.2° | 180.0° |
| S | C10 | C9 | C8 | 178.4° | 179.9° |
| S | C10 | C9 | H10 | 1.6° | 0.1° |
| C10 | C9 | C8 | H10 | 180.0° | 180.0° |
| C10 | C9 | C8 | H9 | 179.9° | 180.0° |
| C9 | C8 | C7 | H8 | 179.7° | 179.9° |
| H3 | C5 | C6 | H5 | 59.7° | 60.0° |
| H3 | C5 | C6 | H6 | 60.3° | 180.0° |
| H3 | C5 | C6 | H7 | 179.7° | 60.1° |
| H4 | C5 | C6 | H5 | 59.7° | 60.0° |
| H4 | C5 | C6 | H6 | 179.7° | 60.0° |
| H4 | C5 | C6 | H7 | 60.3° | 180.0° |
| H8 | C7 | C8 | H9 | 0.2° | 0.0° |
| H10 | C9 | C8 | H9 | 0.1° | 0.0° |
| H5 | C6 | H6 | H7 | 120.0° | 120.0° |
